################################################################### # If you used Vina-GPU in your work, please cite: # # # # Tang, S.; Chen, R.; Lin, M.; Lin, Q.; Zhu, Y.; Ding, J.; Hu, H.;# # Ling, M.; Wu, J. Accelerating AutoDock Vina with GPUs. # # Molecules 2022, 27, 3041. # # https://doi.org/10.3390/molecules27093041 # # # # And also the origin AutoDock Vina paper: # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # ################################################################### WARNING: The search space volume > 27000 Angstrom^3 (See FAQ) Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -329179104 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.7 0.000 0.000 2 -7.6 2.551 6.832 3 -7.6 2.975 7.550 4 -7.4 2.494 9.287 5 -7.3 2.456 6.624 6 -7.3 2.989 10.714 7 -7.3 2.452 6.970 8 -7.2 2.934 9.998 9 -7.2 6.136 13.118 10 -7.1 3.314 10.936 11 -7.1 3.474 11.452 12 -7.0 2.905 10.540 13 -7.0 3.078 10.981 14 -7.0 3.051 9.251 15 -7.0 2.321 4.914 16 -6.9 3.092 7.235 17 -6.9 3.518 10.388 18 -6.9 3.128 7.209 19 -6.9 2.980 11.126 20 -6.8 2.505 9.570 Writing output ... done.